USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 18 HIS :FLIP no HD1:sc= 0.458 F(o=-2.4!,f=0.46) USER MOD ----------------------------------------------------------------- ATOM 255 N ALA A 16 5.758 -0.855 -2.927 1.00 0.00 N ATOM 256 CA ALA A 16 7.027 -0.225 -3.219 1.00 0.00 C ATOM 257 C ALA A 16 7.711 0.239 -1.944 1.00 0.00 C ATOM 258 O ALA A 16 8.871 -0.067 -1.720 1.00 0.00 O ATOM 259 CB ALA A 16 6.818 0.972 -4.147 1.00 0.00 C ATOM 0 HA ALA A 16 7.663 -0.962 -3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.779 1.439 -4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.363 0.635 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.162 1.696 -3.664 1.00 0.00 H new ATOM 265 N LEU A 17 6.977 0.978 -1.121 1.00 0.00 N ATOM 266 CA LEU A 17 7.510 1.506 0.138 1.00 0.00 C ATOM 267 C LEU A 17 8.541 0.553 0.715 1.00 0.00 C ATOM 268 O LEU A 17 9.665 0.939 1.048 1.00 0.00 O ATOM 269 CB LEU A 17 6.363 1.720 1.139 1.00 0.00 C ATOM 270 CG LEU A 17 6.817 1.392 2.568 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.906 2.371 3.022 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.620 1.497 3.520 1.00 0.00 C ATOM 0 H LEU A 17 6.005 1.229 -1.301 1.00 0.00 H new ATOM 0 HA LEU A 17 7.995 2.463 -0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.020 2.753 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.516 1.090 0.868 1.00 0.00 H new ATOM 0 HG LEU A 17 7.220 0.379 2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.217 2.124 4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.763 2.298 2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.514 3.388 3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.941 1.264 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.219 2.510 3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.848 0.792 3.213 1.00 0.00 H new ATOM 284 N HIS A 18 8.135 -0.689 0.816 1.00 0.00 N ATOM 285 CA HIS A 18 9.015 -1.731 1.350 1.00 0.00 C ATOM 286 C HIS A 18 10.151 -2.001 0.393 1.00 0.00 C ATOM 287 O HIS A 18 11.328 -1.891 0.739 1.00 0.00 O ATOM 288 CB HIS A 18 8.243 -3.027 1.558 1.00 0.00 C ATOM 289 CG HIS A 18 6.899 -2.721 2.141 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.777 -2.190 1.573 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.596 -2.928 3.475 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.779 -2.060 2.536 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.327 -2.521 3.667 1.00 0.00 N flip ATOM 0 H HIS A 18 7.208 -1.014 0.540 1.00 0.00 H new ATOM 0 HA HIS A 18 9.408 -1.379 2.304 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.129 -3.551 0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.797 -3.690 2.223 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.256 -3.340 4.224 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.780 -1.672 2.400 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.843 -2.559 4.564 1.00 0.00 H new ATOM 302 N LEU A 19 9.774 -2.353 -0.817 1.00 0.00 N ATOM 303 CA LEU A 19 10.737 -2.646 -1.860 1.00 0.00 C ATOM 304 C LEU A 19 11.692 -1.477 -1.997 1.00 0.00 C ATOM 305 O LEU A 19 12.855 -1.637 -2.362 1.00 0.00 O ATOM 306 CB LEU A 19 9.984 -2.887 -3.169 1.00 0.00 C ATOM 307 CG LEU A 19 10.920 -2.727 -4.373 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.958 -3.853 -4.367 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.090 -2.794 -5.655 1.00 0.00 C ATOM 0 H LEU A 19 8.800 -2.444 -1.106 1.00 0.00 H new ATOM 0 HA LEU A 19 11.313 -3.538 -1.612 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.554 -3.889 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.155 -2.184 -3.251 1.00 0.00 H new ATOM 0 HG LEU A 19 11.436 -1.768 -4.319 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.623 -3.739 -5.223 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.540 -3.807 -3.446 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.451 -4.816 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.745 -2.681 -6.519 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.581 -3.756 -5.709 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.352 -1.992 -5.653 1.00 0.00 H new ATOM 321 N ALA A 20 11.182 -0.303 -1.675 1.00 0.00 N ATOM 322 CA ALA A 20 11.977 0.909 -1.739 1.00 0.00 C ATOM 323 C ALA A 20 12.998 0.872 -0.627 1.00 0.00 C ATOM 324 O ALA A 20 14.189 1.059 -0.855 1.00 0.00 O ATOM 325 CB ALA A 20 11.092 2.153 -1.592 1.00 0.00 C ATOM 0 H ALA A 20 10.220 -0.163 -1.366 1.00 0.00 H new ATOM 0 HA ALA A 20 12.473 0.963 -2.708 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.712 3.048 -1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.357 2.174 -2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.578 2.122 -0.631 1.00 0.00 H new ATOM 331 N LEU A 21 12.518 0.596 0.569 1.00 0.00 N ATOM 332 CA LEU A 21 13.397 0.499 1.724 1.00 0.00 C ATOM 333 C LEU A 21 14.446 -0.563 1.448 1.00 0.00 C ATOM 334 O LEU A 21 15.632 -0.384 1.729 1.00 0.00 O ATOM 335 CB LEU A 21 12.584 0.121 2.968 1.00 0.00 C ATOM 336 CG LEU A 21 13.360 0.479 4.247 1.00 0.00 C ATOM 337 CD1 LEU A 21 12.372 0.720 5.387 1.00 0.00 C ATOM 338 CD2 LEU A 21 14.303 -0.672 4.630 1.00 0.00 C ATOM 0 H LEU A 21 11.531 0.435 0.769 1.00 0.00 H new ATOM 0 HA LEU A 21 13.881 1.459 1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.628 0.644 2.957 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.364 -0.947 2.956 1.00 0.00 H new ATOM 0 HG LEU A 21 13.947 1.380 4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.919 0.974 6.295 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.705 1.541 5.123 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.786 -0.183 5.557 1.00 0.00 H new ATOM 0 HD21 LEU A 21 14.848 -0.409 5.537 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.721 -1.576 4.806 1.00 0.00 H new ATOM 0 HD23 LEU A 21 15.010 -0.848 3.820 1.00 0.00 H new ATOM 350 N ALA A 22 13.988 -1.667 0.878 1.00 0.00 N ATOM 351 CA ALA A 22 14.876 -2.774 0.544 1.00 0.00 C ATOM 352 C ALA A 22 15.910 -2.335 -0.481 1.00 0.00 C ATOM 353 O ALA A 22 17.060 -2.775 -0.447 1.00 0.00 O ATOM 354 CB ALA A 22 14.072 -3.948 -0.019 1.00 0.00 C ATOM 0 H ALA A 22 13.009 -1.822 0.637 1.00 0.00 H new ATOM 0 HA ALA A 22 15.385 -3.089 1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.748 -4.767 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.349 -4.284 0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.546 -3.630 -0.919 1.00 0.00 H new ATOM 360 N LEU A 23 15.485 -1.473 -1.390 1.00 0.00 N ATOM 361 CA LEU A 23 16.367 -0.968 -2.436 1.00 0.00 C ATOM 362 C LEU A 23 17.219 0.163 -1.894 1.00 0.00 C ATOM 363 O LEU A 23 18.450 0.128 -1.958 1.00 0.00 O ATOM 364 CB LEU A 23 15.535 -0.448 -3.613 1.00 0.00 C ATOM 365 CG LEU A 23 15.207 -1.602 -4.569 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.964 -1.254 -5.393 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.389 -1.842 -5.516 1.00 0.00 C ATOM 0 H LEU A 23 14.534 -1.106 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 23 17.011 -1.780 -2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.614 0.006 -3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.085 0.330 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 23 15.018 -2.503 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.735 -2.076 -6.071 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.119 -1.088 -4.725 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.152 -0.349 -5.971 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.152 -2.662 -6.193 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.581 -0.938 -6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.275 -2.096 -4.935 1.00 0.00 H new